4-bromo-3-methoxybenzamide

• ChemBase ID: 75580
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: Brc1c(cc(cc1)C(=O)N)OC
• Canonical SMILES: COc1cc(ccc1Br)C(=O)N
• InChI: InChI=1S/C8H8BrNO2/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H2,10,11)
• InChIKey: YHMZDFBWPAFJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxybenzamide
• IUPAC Traditional name: 4-bromo-3-methoxybenzamide
• Synonyms: 4-Bromo-3-methoxybenzamide 98%

Database IDs

• CAS Number: 176961-57-2
• MDL Number: MFCD09475887
• PubChem SID: 162040498
• PubChem CID: 22103567

CALCULATED PROPERTIES

• Acid pKa: 13.948615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4349674
• LogD (pH = 7.4): 1.4349676
• Log P: 1.4349675
• Molar Refractivity: 49.2224 cm^3
• Polarizability: 18.617682 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant